2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid

C10H20N2O5S2 — CID 21026801

IUPAC2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid
SMILESCCC(O)CNC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O5S2/c1-2-6(13)3-12-8(10(16)17)5-19-18-4-7(11)9(14)15/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)
InChIKeyZFKUGXPIPMZVAQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP-0.41
Rot. Bonds11

About 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid

2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid (PubChem CID 21026801) has the molecular formula C10H20N2O5S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid
PubChem CID21026801
Molecular FormulaC10H20N2O5S2
Molecular Weight312.41 g/mol
Exact Mass312.08
IUPAC Name2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid
SMILESCCC(O)CNC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O5S2/c1-2-6(13)3-12-8(10(16)17)5-19-18-4-7(11)9(14)15/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)
InChIKeyZFKUGXPIPMZVAQ-UHFFFAOYSA-N
XLogP-0.41
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid
CID 21026800
2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid
CID 21026805
2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid
CID 58607722
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
CID 170171957
CID 170171957
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
CID 159352982

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid (CID 21026801) is 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid is CCC(O)CNC(CSSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid?
The InChIKey is ZFKUGXPIPMZVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S2/c1-2-6(13)3-12-8(10(16)17)5-19-18-4-7(11)9(14)15/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid?
2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid has a molecular weight of 312.41 g/mol, XLogP of -0.41, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 21026801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).